MMsINC Database Search


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MMsINC code: MMs01898382

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

O(C(n1c2c(c3c1cccc3)cccc2)CCCC)CC

InChI:

InChI=1/C19H23NO/c1-3-5-14-19(21-4-2)20-17-12-8-6-10-15(17)16-11-7-9-13-18(16)20/h6-13,19H,3-5,14H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3493 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -5.32547	SlogP: 5.6153	Reactive groups: 0

Topological Properties
Globularity: 0.299634	Sterimol/B1: 2.60416	Sterimol/B2: 4.87279	Sterimol/B3: 6.46294
Sterimol/B4: 6.92533	Sterimol/L: 13.869

Surface and Volume Properties
Accessible surface: 561.584	Positive charged surface: 357.331	Negative charged surface: 191.769	Volume: 309
Hydrophobic surface: 515.691	Hydrophilic surface: 45.893

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.